HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 5.554 | 12.461 | 16.490 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.441 | 12.261 | 16.169 | 90.00 | 90.00 | 90.00 | -706.803 eV | 0.93% | Download CIF |
| MACE-OFF | P212121 (19) | 5.437 | 12.101 | 15.858 | 90.00 | 90.00 | 90.00 | -108575.534 kJ/mol | 1.47% | Download CIF |
| UMA Best | P212121 (19) | 5.523 | 12.428 | 16.525 | 90.00 | 90.00 | 90.00 | -703.473 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.466 | 12.206 | 16.180 | 90.00 | 90.00 | 90.00 | -706.773 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.437 | 12.047 | 16.061 | 90.00 | 90.00 | 90.00 | -108575.441 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.489 | 12.315 | 16.685 | 90.00 | 90.00 | 90.00 | -703.406 eV | 0.59% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.